NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586775 |
2mw3   |
25297 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mw3
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 249
_Distance_constraint_stats_list.Viol_count 411
_Distance_constraint_stats_list.Viol_total 613.555
_Distance_constraint_stats_list.Viol_max 0.467
_Distance_constraint_stats_list.Viol_rms 0.0446
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.0995
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 SER 2.000 0.117 1 0 "[ . 1 .]"
1 2 LEU 5.854 0.300 7 0 "[ . 1 .]"
1 3 GLY 10.580 0.300 7 0 "[ . 1 .]"
1 4 SER 0.716 0.140 9 0 "[ . 1 .]"
1 5 SER 2.108 0.157 2 0 "[ . 1 .]"
1 6 PRO 0.699 0.164 15 0 "[ . 1 .]"
1 7 TYR 2.034 0.196 6 0 "[ . 1 .]"
1 8 ASN 3.941 0.247 6 0 "[ . 1 .]"
1 9 ASP 6.066 0.428 6 0 "[ . 1 .]"
1 10 ILE 2.159 0.175 15 0 "[ . 1 .]"
1 11 LEU 5.733 0.428 6 0 "[ . 1 .]"
1 12 GLY 2.659 0.128 9 0 "[ . 1 .]"
1 13 TYR 6.566 0.467 9 0 "[ . 1 .]"
1 14 PRO 6.597 0.467 9 0 "[ . 1 .]"
1 15 ALA 9.226 0.247 6 0 "[ . 1 .]"
1 16 LEU 7.763 0.246 6 0 "[ . 1 .]"
1 17 ILE 1.660 0.157 2 0 "[ . 1 .]"
1 18 VAL 0.174 0.036 8 0 "[ . 1 .]"
1 19 ILE 0.094 0.036 8 0 "[ . 1 .]"
1 20 TYR 0.768 0.319 6 0 "[ . 1 .]"
1 21 PRO 1.068 0.319 6 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 2 LEU H 3.500 . 4.500 2.469 2.384 2.542 . 0 0 "[ . 1 .]" 1
2 1 1 SER HA 1 2 LEU HA 3.500 . 4.500 4.515 4.457 4.570 0.070 5 0 "[ . 1 .]" 1
3 1 1 SER HA 1 2 LEU MD1 5.000 . 6.000 4.404 3.532 5.143 . 0 0 "[ . 1 .]" 1
4 1 1 SER HA 1 2 LEU MD2 5.000 . 6.000 5.669 5.387 5.947 . 0 0 "[ . 1 .]" 1
5 1 1 SER HA 1 3 GLY H 3.500 . 4.500 4.427 3.981 4.617 0.117 1 0 "[ . 1 .]" 1
6 1 1 SER HA 1 9 ASP HB2 5.000 . 6.000 4.637 4.624 4.662 . 0 0 "[ . 1 .]" 1
7 1 1 SER HA 1 11 LEU HB2 5.000 . 6.000 3.956 3.631 4.229 . 0 0 "[ . 1 .]" 1
8 1 1 SER HA 1 11 LEU HB3 5.000 . 6.000 5.605 5.011 5.949 . 0 0 "[ . 1 .]" 1
9 1 1 SER HA 1 11 LEU HG 5.000 . 6.000 5.152 4.716 5.996 . 0 0 "[ . 1 .]" 1
10 1 1 SER HA 1 13 TYR HB2 2.500 . 3.500 2.444 2.321 2.795 . 0 0 "[ . 1 .]" 1
11 1 1 SER HA 1 13 TYR HB3 3.500 . 4.500 2.663 2.360 2.960 . 0 0 "[ . 1 .]" 1
12 1 1 SER HA 1 13 TYR QD 3.500 . 4.500 4.374 4.229 4.505 0.005 11 0 "[ . 1 .]" 1
13 1 1 SER HA 1 15 ALA MB 5.000 . 6.000 4.790 4.520 4.950 . 0 0 "[ . 1 .]" 1
14 1 1 SER HB2 1 2 LEU H 3.500 . 4.500 2.427 2.098 3.114 . 0 0 "[ . 1 .]" 1
15 1 1 SER HB2 1 2 LEU MD1 3.500 . 4.500 3.017 2.152 3.846 . 0 0 "[ . 1 .]" 1
16 1 1 SER HB2 1 2 LEU MD2 3.500 . 4.500 4.496 4.225 4.587 0.087 7 0 "[ . 1 .]" 1
17 1 1 SER HB2 1 11 LEU H 5.000 . 6.000 4.713 4.314 5.048 . 0 0 "[ . 1 .]" 1
18 1 1 SER HB2 1 11 LEU HB2 3.500 . 4.500 3.254 2.754 3.805 . 0 0 "[ . 1 .]" 1
19 1 1 SER HB2 1 11 LEU HB3 5.000 . 6.000 4.574 4.006 5.144 . 0 0 "[ . 1 .]" 1
20 1 1 SER HB2 1 11 LEU HG 3.500 . 4.500 4.135 3.607 4.538 0.038 15 0 "[ . 1 .]" 1
21 1 1 SER HB2 1 13 TYR HB2 3.500 . 4.500 2.633 2.283 4.193 . 0 0 "[ . 1 .]" 1
22 1 1 SER HB2 1 13 TYR HB3 5.000 . 6.000 3.391 2.717 4.665 . 0 0 "[ . 1 .]" 1
23 1 1 SER HB2 1 13 TYR QD 5.000 . 6.000 4.145 3.614 5.541 . 0 0 "[ . 1 .]" 1
24 1 1 SER HB3 1 2 LEU H 3.500 . 4.500 3.607 2.515 3.867 . 0 0 "[ . 1 .]" 1
25 1 1 SER HB3 1 2 LEU MD1 3.500 . 4.500 3.982 2.512 4.596 0.096 6 0 "[ . 1 .]" 1
26 1 1 SER HB3 1 11 LEU H 5.000 . 6.000 3.238 2.868 4.239 . 0 0 "[ . 1 .]" 1
27 1 1 SER HB3 1 11 LEU HB2 3.500 . 4.500 2.349 2.302 2.657 . 0 0 "[ . 1 .]" 1
28 1 1 SER HB3 1 11 LEU HB3 3.500 . 4.500 3.876 3.562 4.018 . 0 0 "[ . 1 .]" 1
29 1 1 SER HB3 1 11 LEU HG 3.500 . 4.500 2.918 2.341 3.885 . 0 0 "[ . 1 .]" 1
30 1 1 SER HB3 1 13 TYR HB2 3.500 . 4.500 2.860 2.340 3.477 . 0 0 "[ . 1 .]" 1
31 1 1 SER HB3 1 13 TYR HB3 5.000 . 6.000 4.082 3.058 4.763 . 0 0 "[ . 1 .]" 1
32 1 1 SER HB3 1 13 TYR QD 3.500 . 4.500 4.432 4.144 4.559 0.059 14 0 "[ . 1 .]" 1
33 1 2 LEU H 1 2 LEU HA 2.500 . 3.500 2.320 2.314 2.326 . 0 0 "[ . 1 .]" 1
34 1 2 LEU H 1 2 LEU HB3 3.500 . 4.500 3.970 3.937 3.992 . 0 0 "[ . 1 .]" 1
35 1 2 LEU H 1 2 LEU MD1 3.500 . 4.500 2.835 1.768 3.789 0.032 2 0 "[ . 1 .]" 1
36 1 2 LEU H 1 2 LEU MD2 3.500 . 4.500 3.777 3.337 4.200 . 0 0 "[ . 1 .]" 1
37 1 2 LEU H 1 2 LEU HG 3.500 . 4.500 2.830 2.214 3.535 . 0 0 "[ . 1 .]" 1
38 1 2 LEU H 1 3 GLY H 3.500 . 4.500 3.365 3.130 3.486 . 0 0 "[ . 1 .]" 1
39 1 2 LEU H 1 13 TYR HB2 3.500 . 4.500 3.139 2.640 3.472 . 0 0 "[ . 1 .]" 1
40 1 2 LEU H 1 13 TYR HB3 3.500 . 4.500 2.492 2.198 2.798 . 0 0 "[ . 1 .]" 1
41 1 2 LEU H 1 13 TYR QD 5.000 . 6.000 3.753 2.956 4.275 . 0 0 "[ . 1 .]" 1
42 1 2 LEU HA 1 2 LEU MD2 2.500 . 3.500 2.935 2.256 3.707 0.207 2 0 "[ . 1 .]" 1
43 1 2 LEU HA 1 3 GLY H 3.500 . 4.500 2.380 2.328 2.543 . 0 0 "[ . 1 .]" 1
44 1 2 LEU HB3 1 2 LEU MD2 2.500 . 3.500 2.250 2.194 2.328 . 0 0 "[ . 1 .]" 1
45 1 2 LEU HB3 1 3 GLY H 5.000 . 6.000 4.213 4.154 4.353 . 0 0 "[ . 1 .]" 1
46 1 2 LEU HB3 1 16 LEU MD1 5.000 . 6.000 5.377 4.900 5.635 . 0 0 "[ . 1 .]" 1
47 1 2 LEU HB3 1 16 LEU MD2 5.000 . 6.000 4.194 3.851 4.368 . 0 0 "[ . 1 .]" 1
48 1 2 LEU HG 1 3 GLY H 3.500 . 4.500 4.709 4.606 4.800 0.300 7 0 "[ . 1 .]" 1
49 1 3 GLY H 1 4 SER H 3.500 . 4.500 4.373 4.300 4.406 . 0 0 "[ . 1 .]" 1
50 1 3 GLY H 1 13 TYR HB3 5.000 . 6.000 4.391 3.666 4.702 . 0 0 "[ . 1 .]" 1
51 1 3 GLY H 1 13 TYR QD 5.000 . 6.000 5.260 4.414 5.729 . 0 0 "[ . 1 .]" 1
52 1 3 GLY H 1 14 PRO HB3 3.500 . 4.500 4.350 3.809 4.624 0.124 6 0 "[ . 1 .]" 1
53 1 3 GLY H 1 15 ALA HA 3.500 . 4.500 4.612 4.516 4.678 0.178 10 0 "[ . 1 .]" 1
54 1 3 GLY HA2 1 4 SER H 2.500 . 3.500 2.562 2.416 2.744 . 0 0 "[ . 1 .]" 1
55 1 3 GLY HA2 1 4 SER HA 3.500 . 4.500 4.447 4.365 4.554 0.054 10 0 "[ . 1 .]" 1
56 1 3 GLY HA2 1 5 SER H 5.000 . 6.000 4.211 4.036 4.466 . 0 0 "[ . 1 .]" 1
57 1 3 GLY HA2 1 16 LEU H 3.500 . 4.500 4.567 4.469 4.662 0.162 6 0 "[ . 1 .]" 1
58 1 3 GLY HA2 1 16 LEU HB2 2.500 . 3.500 3.653 3.601 3.746 0.246 6 0 "[ . 1 .]" 1
59 1 3 GLY HA2 1 16 LEU MD1 3.500 . 4.500 4.380 4.155 4.532 0.032 8 0 "[ . 1 .]" 1
60 1 3 GLY HA3 1 16 LEU H 5.000 . 6.000 3.217 3.106 3.438 . 0 0 "[ . 1 .]" 1
61 1 3 GLY HA3 1 16 LEU HB2 3.500 . 4.500 3.785 3.685 4.008 . 0 0 "[ . 1 .]" 1
62 1 3 GLY HA3 1 16 LEU MD1 . . 4.500 4.565 4.523 4.637 0.137 8 0 "[ . 1 .]" 1
63 1 3 GLY HA3 1 16 LEU MD2 2.500 . 3.500 2.863 2.585 2.979 . 0 0 "[ . 1 .]" 1
64 1 3 GLY HA3 1 16 LEU HG 3.500 . 4.500 4.524 4.427 4.607 0.107 10 0 "[ . 1 .]" 1
65 1 4 SER H 1 4 SER HB2 2.500 . 3.500 2.636 2.312 3.583 0.083 4 0 "[ . 1 .]" 1
66 1 4 SER H 1 4 SER HB3 3.500 . 4.500 3.621 2.734 3.877 . 0 0 "[ . 1 .]" 1
67 1 4 SER H 1 5 SER H 3.500 . 4.500 2.069 1.769 2.319 0.031 5 0 "[ . 1 .]" 1
68 1 4 SER HA 1 14 PRO HB2 3.500 . 4.500 3.888 3.122 4.550 0.050 9 0 "[ . 1 .]" 1
69 1 4 SER HA 1 14 PRO QG 5.000 . 6.000 4.666 3.830 5.211 . 0 0 "[ . 1 .]" 1
70 1 4 SER HB2 1 5 SER H 2.500 . 3.500 3.400 2.957 3.640 0.140 9 0 "[ . 1 .]" 1
71 1 5 SER H 1 5 SER HB2 3.500 . 4.500 2.254 2.151 2.364 . 0 0 "[ . 1 .]" 1
72 1 5 SER HA 1 6 PRO HD2 3.500 . 4.500 2.419 2.341 2.647 . 0 0 "[ . 1 .]" 1
73 1 5 SER HA 1 6 PRO HD3 3.500 . 4.500 2.290 2.113 2.370 . 0 0 "[ . 1 .]" 1
74 1 5 SER HB2 1 15 ALA H 5.000 . 6.000 4.593 4.392 4.890 . 0 0 "[ . 1 .]" 1
75 1 5 SER HB2 1 15 ALA MB 3.500 . 4.500 3.476 3.167 3.818 . 0 0 "[ . 1 .]" 1
76 1 5 SER HB2 1 16 LEU H 3.500 . 4.500 4.445 4.285 4.586 0.086 2 0 "[ . 1 .]" 1
77 1 5 SER HB2 1 17 ILE HG13 3.500 . 4.500 3.578 2.671 4.403 . 0 0 "[ . 1 .]" 1
78 1 5 SER HB2 1 17 ILE MG 3.500 . 4.500 4.163 4.001 4.495 . 0 0 "[ . 1 .]" 1
79 1 5 SER HB3 1 15 ALA H 3.500 . 4.500 3.183 2.980 3.523 . 0 0 "[ . 1 .]" 1
80 1 5 SER HB3 1 15 ALA MB 3.500 . 4.500 2.490 2.276 2.911 . 0 0 "[ . 1 .]" 1
81 1 5 SER HB3 1 16 LEU H 3.500 . 4.500 4.554 4.499 4.603 0.103 1 0 "[ . 1 .]" 1
82 1 5 SER HB3 1 17 ILE MG 3.500 . 4.500 4.336 3.977 4.657 0.157 2 0 "[ . 1 .]" 1
83 1 6 PRO HA 1 6 PRO HB3 2.500 . 3.500 2.318 2.314 2.328 . 0 0 "[ . 1 .]" 1
84 1 6 PRO HA 1 6 PRO HD2 3.500 . 4.500 4.044 3.956 4.105 . 0 0 "[ . 1 .]" 1
85 1 6 PRO HA 1 6 PRO HD3 3.500 . 4.500 3.564 3.466 3.640 . 0 0 "[ . 1 .]" 1
86 1 6 PRO HA 1 6 PRO HG2 3.500 . 4.500 3.896 3.854 3.958 . 0 0 "[ . 1 .]" 1
87 1 6 PRO HB2 1 6 PRO HD2 3.500 . 4.500 3.720 3.139 4.071 . 0 0 "[ . 1 .]" 1
88 1 6 PRO HB2 1 7 TYR QD 5.000 . 6.000 3.753 2.413 4.443 . 0 0 "[ . 1 .]" 1
89 1 6 PRO HB2 1 7 TYR QE 3.500 . 4.500 3.831 2.344 4.540 0.040 9 0 "[ . 1 .]" 1
90 1 6 PRO HB3 1 6 PRO HD2 3.500 . 4.500 3.935 3.865 4.039 . 0 0 "[ . 1 .]" 1
91 1 6 PRO HD3 1 6 PRO HG2 2.500 . 3.500 2.920 2.763 3.010 . 0 0 "[ . 1 .]" 1
92 1 6 PRO HD3 1 6 PRO HG3 2.500 . 3.500 2.311 2.276 2.331 . 0 0 "[ . 1 .]" 1
93 1 6 PRO HG2 1 7 TYR QD 3.500 . 4.500 3.194 2.509 4.440 . 0 0 "[ . 1 .]" 1
94 1 6 PRO HG2 1 7 TYR QE 3.500 . 4.500 2.771 2.514 3.331 . 0 0 "[ . 1 .]" 1
95 1 6 PRO HG3 1 7 TYR QD 5.000 . 6.000 4.526 4.006 5.337 . 0 0 "[ . 1 .]" 1
96 1 6 PRO HG3 1 7 TYR QE 3.500 . 4.500 4.002 3.479 4.664 0.164 15 0 "[ . 1 .]" 1
97 1 7 TYR H 1 7 TYR HB2 3.500 . 4.500 2.576 2.434 2.888 . 0 0 "[ . 1 .]" 1
98 1 7 TYR H 1 7 TYR HB3 3.500 . 4.500 3.628 3.613 3.645 . 0 0 "[ . 1 .]" 1
99 1 7 TYR H 1 7 TYR QD 3.500 . 4.500 2.191 1.768 2.771 0.032 6 0 "[ . 1 .]" 1
100 1 7 TYR H 1 8 ASN H 5.000 . 6.000 4.585 4.571 4.598 . 0 0 "[ . 1 .]" 1
101 1 7 TYR H 1 15 ALA H 5.000 . 6.000 4.103 3.783 4.473 . 0 0 "[ . 1 .]" 1
102 1 7 TYR HA 1 7 TYR HB2 2.500 . 3.500 3.022 2.996 3.031 . 0 0 "[ . 1 .]" 1
103 1 7 TYR HA 1 8 ASN H 3.500 . 4.500 2.366 2.306 2.438 . 0 0 "[ . 1 .]" 1
104 1 7 TYR HB2 1 8 ASN H 3.500 . 4.500 3.554 3.248 3.803 . 0 0 "[ . 1 .]" 1
105 1 7 TYR HB2 1 15 ALA MB 3.500 . 4.500 2.907 2.689 3.123 . 0 0 "[ . 1 .]" 1
106 1 7 TYR HB3 1 8 ASN H 3.500 . 4.500 2.586 2.467 2.741 . 0 0 "[ . 1 .]" 1
107 1 7 TYR HB3 1 15 ALA MB 5.000 . 6.000 3.795 3.476 4.274 . 0 0 "[ . 1 .]" 1
108 1 7 TYR QD 1 8 ASN H 5.000 . 6.000 3.982 3.734 4.397 . 0 0 "[ . 1 .]" 1
109 1 7 TYR QD 1 15 ALA MB 5.000 . 6.000 4.259 4.174 4.350 . 0 0 "[ . 1 .]" 1
110 1 7 TYR QE 1 15 ALA MB 5.000 . 6.000 6.084 6.014 6.196 0.196 6 0 "[ . 1 .]" 1
111 1 8 ASN H 1 8 ASN HB2 2.500 . 3.500 2.762 2.389 3.601 0.101 1 0 "[ . 1 .]" 1
112 1 8 ASN H 1 8 ASN HB3 3.500 . 4.500 3.497 3.062 3.684 . 0 0 "[ . 1 .]" 1
113 1 8 ASN H 1 8 ASN HD21 5.000 . 6.000 3.776 3.058 4.325 . 0 0 "[ . 1 .]" 1
114 1 8 ASN H 1 8 ASN HD22 5.000 . 6.000 4.210 3.670 4.759 . 0 0 "[ . 1 .]" 1
115 1 8 ASN H 1 9 ASP H 5.000 . 6.000 4.541 4.509 4.567 . 0 0 "[ . 1 .]" 1
116 1 8 ASN H 1 15 ALA MB 2.500 . 3.500 3.691 3.631 3.747 0.247 6 0 "[ . 1 .]" 1
117 1 8 ASN HA 1 9 ASP H 3.500 . 3.500 2.364 2.279 2.497 . 0 0 "[ . 1 .]" 1
118 1 8 ASN HA 1 14 PRO HA 3.500 . 4.500 2.721 2.343 3.005 . 0 0 "[ . 1 .]" 1
119 1 8 ASN HA 1 15 ALA H 5.000 . 6.000 2.492 1.888 3.004 . 0 0 "[ . 1 .]" 1
120 1 8 ASN HA 1 15 ALA MB 5.000 . 6.000 2.680 2.550 2.806 . 0 0 "[ . 1 .]" 1
121 1 8 ASN HB2 1 8 ASN HD21 3.500 . 4.500 2.823 2.249 3.547 . 0 0 "[ . 1 .]" 1
122 1 8 ASN HB2 1 8 ASN HD22 3.500 . 4.500 3.759 3.513 4.085 . 0 0 "[ . 1 .]" 1
123 1 8 ASN HB2 1 9 ASP H 3.500 . 4.500 3.375 2.274 3.868 . 0 0 "[ . 1 .]" 1
124 1 8 ASN HB2 1 12 GLY H 3.500 . 4.500 4.096 3.030 4.623 0.123 14 0 "[ . 1 .]" 1
125 1 8 ASN HB2 1 12 GLY HA2 3.500 . 4.500 3.155 2.308 3.691 . 0 0 "[ . 1 .]" 1
126 1 8 ASN HB3 1 8 ASN HD21 3.500 . 4.500 2.981 2.330 3.382 . 0 0 "[ . 1 .]" 1
127 1 8 ASN HB3 1 8 ASN HD22 3.500 . 4.500 3.817 3.542 4.002 . 0 0 "[ . 1 .]" 1
128 1 8 ASN HB3 1 9 ASP H 3.500 . 4.500 2.826 2.234 3.695 . 0 0 "[ . 1 .]" 1
129 1 8 ASN HB3 1 12 GLY H 3.500 . 4.500 3.466 3.000 4.578 0.078 4 0 "[ . 1 .]" 1
130 1 8 ASN HB3 1 12 GLY HA2 3.500 . 4.500 2.721 2.313 3.591 . 0 0 "[ . 1 .]" 1
131 1 8 ASN HB3 1 13 TYR H 3.500 . 4.500 4.058 3.377 4.559 0.059 7 0 "[ . 1 .]" 1
132 1 8 ASN HD21 1 12 GLY H 5.000 . 6.000 5.126 3.155 6.002 0.002 8 0 "[ . 1 .]" 1
133 1 8 ASN HD21 1 12 GLY HA2 5.000 . 6.000 3.606 1.815 5.393 . 0 0 "[ . 1 .]" 1
134 1 8 ASN HD22 1 12 GLY HA2 5.000 . 6.000 4.346 3.348 5.437 . 0 0 "[ . 1 .]" 1
135 1 9 ASP H 1 9 ASP HB2 3.500 . 4.500 3.483 3.440 3.530 . 0 0 "[ . 1 .]" 1
136 1 9 ASP H 1 11 LEU H 5.000 . 6.000 3.980 3.860 4.351 . 0 0 "[ . 1 .]" 1
137 1 9 ASP H 1 12 GLY H 5.000 . 6.000 3.558 3.468 3.744 . 0 0 "[ . 1 .]" 1
138 1 9 ASP H 1 13 TYR H 3.500 . 4.500 4.079 3.766 4.442 . 0 0 "[ . 1 .]" 1
139 1 9 ASP H 1 14 PRO HA 5.000 . 6.000 4.511 4.318 4.734 . 0 0 "[ . 1 .]" 1
140 1 9 ASP H 1 15 ALA H 3.500 . 4.500 4.032 3.626 4.350 . 0 0 "[ . 1 .]" 1
141 1 9 ASP H 1 15 ALA HA 5.000 . 6.000 3.601 3.467 3.752 . 0 0 "[ . 1 .]" 1
142 1 9 ASP H 1 15 ALA MB 3.500 . 4.500 2.992 2.760 3.177 . 0 0 "[ . 1 .]" 1
143 1 9 ASP HA 1 9 ASP HB3 2.500 . 3.500 2.295 2.279 2.308 . 0 0 "[ . 1 .]" 1
144 1 9 ASP HA 1 15 ALA H 5.000 . 6.000 5.368 5.039 5.629 . 0 0 "[ . 1 .]" 1
145 1 9 ASP HB2 1 10 ILE H 3.500 . 4.500 1.988 1.857 2.208 . 0 0 "[ . 1 .]" 1
146 1 9 ASP HB2 1 11 LEU H 5.000 . 6.000 3.495 3.373 3.668 . 0 0 "[ . 1 .]" 1
147 1 9 ASP HB2 1 15 ALA HA 3.500 . 4.500 4.588 4.401 4.654 0.154 10 0 "[ . 1 .]" 1
148 1 9 ASP HB2 1 15 ALA MB 3.500 . 4.500 4.099 3.695 4.354 . 0 0 "[ . 1 .]" 1
149 1 9 ASP HB3 1 10 ILE H 3.500 . 4.500 3.377 3.324 3.493 . 0 0 "[ . 1 .]" 1
150 1 9 ASP HB3 1 11 LEU H 3.500 . 4.500 4.810 4.744 4.928 0.428 6 0 "[ . 1 .]" 1
151 1 9 ASP HB3 1 15 ALA HA 3.500 . 4.500 3.035 2.851 3.149 . 0 0 "[ . 1 .]" 1
152 1 9 ASP HB3 1 15 ALA MB 3.500 . 4.500 2.736 2.328 3.037 . 0 0 "[ . 1 .]" 1
153 1 10 ILE H 1 11 LEU H 3.500 . 4.500 1.736 1.625 1.828 0.175 15 0 "[ . 1 .]" 1
154 1 10 ILE HA 1 10 ILE HB 2.500 . 3.500 2.857 2.417 3.031 . 0 0 "[ . 1 .]" 1
155 1 10 ILE HA 1 10 ILE MD 3.500 . 4.500 3.929 3.822 4.150 . 0 0 "[ . 1 .]" 1
156 1 10 ILE HA 1 10 ILE HG12 3.500 . 4.500 2.938 2.559 3.709 . 0 0 "[ . 1 .]" 1
157 1 10 ILE HA 1 10 ILE HG13 3.500 . 4.500 3.149 2.860 3.737 . 0 0 "[ . 1 .]" 1
158 1 10 ILE HA 1 10 ILE MG 3.500 . 4.500 2.319 2.242 2.346 . 0 0 "[ . 1 .]" 1
159 1 10 ILE HA 1 11 LEU H 3.500 . 4.500 3.483 3.448 3.540 . 0 0 "[ . 1 .]" 1
160 1 10 ILE HA 1 11 LEU HB2 5.000 . 6.000 5.902 5.717 5.999 . 0 0 "[ . 1 .]" 1
161 1 10 ILE HB 1 10 ILE MD 3.500 . 4.500 2.309 2.249 2.359 . 0 0 "[ . 1 .]" 1
162 1 10 ILE HB 1 11 LEU H 5.000 . 6.000 3.264 2.615 4.088 . 0 0 "[ . 1 .]" 1
163 1 10 ILE HB 1 12 GLY HA2 6.000 . 7.000 7.075 6.955 7.128 0.128 9 0 "[ . 1 .]" 1
164 1 10 ILE HG12 1 11 LEU H 5.000 . 6.000 4.431 2.368 5.171 . 0 0 "[ . 1 .]" 1
165 1 10 ILE HG13 1 11 LEU H 3.500 . 4.500 3.740 2.247 4.375 . 0 0 "[ . 1 .]" 1
166 1 11 LEU H 1 11 LEU HB2 2.500 . 3.500 2.549 2.304 2.684 . 0 0 "[ . 1 .]" 1
167 1 11 LEU H 1 11 LEU HB3 3.500 . 4.500 3.645 3.583 3.687 . 0 0 "[ . 1 .]" 1
168 1 11 LEU H 1 11 LEU MD1 3.500 . 4.500 3.739 3.549 3.965 . 0 0 "[ . 1 .]" 1
169 1 11 LEU H 1 11 LEU MD2 5.000 . 6.000 2.896 2.008 3.399 . 0 0 "[ . 1 .]" 1
170 1 11 LEU H 1 11 LEU HG 3.500 . 4.500 2.523 1.963 3.947 . 0 0 "[ . 1 .]" 1
171 1 11 LEU H 1 12 GLY H 2.500 . 3.500 2.407 2.309 2.621 . 0 0 "[ . 1 .]" 1
172 1 11 LEU H 1 12 GLY HA2 5.000 . 6.000 4.754 4.668 4.947 . 0 0 "[ . 1 .]" 1
173 1 11 LEU H 1 13 TYR H 3.500 . 4.500 3.625 3.380 4.260 . 0 0 "[ . 1 .]" 1
174 1 11 LEU HA 1 11 LEU MD1 3.500 . 4.500 3.474 2.154 3.823 . 0 0 "[ . 1 .]" 1
175 1 11 LEU HA 1 11 LEU MD2 3.500 . 4.500 2.155 2.073 2.377 . 0 0 "[ . 1 .]" 1
176 1 11 LEU HA 1 11 LEU HG 3.500 . 4.500 3.286 3.096 3.670 . 0 0 "[ . 1 .]" 1
177 1 11 LEU HA 1 12 GLY H 5.000 . 6.000 3.338 3.276 3.543 . 0 0 "[ . 1 .]" 1
178 1 11 LEU HB2 1 12 GLY H 3.500 . 4.500 3.376 2.597 3.575 . 0 0 "[ . 1 .]" 1
179 1 11 LEU HB2 1 13 TYR QD 3.500 . 4.500 3.265 2.644 4.146 . 0 0 "[ . 1 .]" 1
180 1 11 LEU HB2 1 13 TYR QE 5.000 . 6.000 5.212 4.668 6.027 0.027 12 0 "[ . 1 .]" 1
181 1 11 LEU HB3 1 12 GLY H 5.000 . 6.000 4.220 3.731 4.368 . 0 0 "[ . 1 .]" 1
182 1 11 LEU HB3 1 12 GLY HA2 5.000 . 6.000 5.859 5.513 6.006 0.006 5 0 "[ . 1 .]" 1
183 1 11 LEU HB3 1 13 TYR QD 3.500 . 4.500 3.350 2.320 4.403 . 0 0 "[ . 1 .]" 1
184 1 11 LEU HB3 1 13 TYR QE 5.000 . 6.000 4.665 3.813 5.711 . 0 0 "[ . 1 .]" 1
185 1 11 LEU MD1 1 13 TYR QD 5.000 . 6.000 4.298 3.859 4.824 . 0 0 "[ . 1 .]" 1
186 1 11 LEU MD1 1 13 TYR QE 5.000 . 6.000 5.226 4.542 5.897 . 0 0 "[ . 1 .]" 1
187 1 12 GLY H 1 12 GLY HA2 2.500 . 3.500 2.387 2.341 2.607 . 0 0 "[ . 1 .]" 1
188 1 12 GLY H 1 13 TYR H 3.500 . 4.500 2.539 2.180 2.758 . 0 0 "[ . 1 .]" 1
189 1 12 GLY H 1 15 ALA MB 5.000 . 6.000 6.035 5.779 6.111 0.111 13 0 "[ . 1 .]" 1
190 1 12 GLY HA2 1 13 TYR H 3.500 . 4.500 3.408 3.349 3.490 . 0 0 "[ . 1 .]" 1
191 1 13 TYR H 1 13 TYR HB2 3.500 . 4.500 2.190 2.080 2.254 . 0 0 "[ . 1 .]" 1
192 1 13 TYR H 1 13 TYR HB3 3.500 . 4.500 3.494 3.374 3.546 . 0 0 "[ . 1 .]" 1
193 1 13 TYR HA 1 13 TYR HB2 2.500 . 3.500 2.997 2.954 3.016 . 0 0 "[ . 1 .]" 1
194 1 13 TYR HA 1 13 TYR HB3 2.500 . 3.500 2.681 2.613 2.807 . 0 0 "[ . 1 .]" 1
195 1 13 TYR HA 1 13 TYR QD 3.500 . 4.500 2.882 2.463 3.038 . 0 0 "[ . 1 .]" 1
196 1 13 TYR HA 1 13 TYR QE 5.000 . 6.000 4.419 4.231 4.494 . 0 0 "[ . 1 .]" 1
197 1 13 TYR HA 1 14 PRO HD2 2.500 . 3.500 2.745 2.339 3.388 . 0 0 "[ . 1 .]" 1
198 1 13 TYR HA 1 14 PRO HD3 2.500 . 3.500 2.171 2.076 2.269 . 0 0 "[ . 1 .]" 1
199 1 13 TYR HA 1 14 PRO QG 2.500 . 3.500 3.906 3.777 3.967 0.467 9 0 "[ . 1 .]" 1
200 1 13 TYR HB2 1 14 PRO HD2 3.500 . 4.500 3.901 3.811 3.989 . 0 0 "[ . 1 .]" 1
201 1 13 TYR HB2 1 14 PRO HD3 5.000 . 6.000 4.541 4.046 4.830 . 0 0 "[ . 1 .]" 1
202 1 13 TYR HB3 1 14 PRO HD2 2.500 . 3.500 2.306 2.208 2.346 . 0 0 "[ . 1 .]" 1
203 1 13 TYR HB3 1 14 PRO HD3 3.500 . 4.500 3.389 2.729 3.729 . 0 0 "[ . 1 .]" 1
204 1 13 TYR QD 1 14 PRO HD2 3.500 . 4.500 2.518 2.343 2.986 . 0 0 "[ . 1 .]" 1
205 1 13 TYR QD 1 14 PRO HD3 3.500 . 4.500 3.486 2.331 4.142 . 0 0 "[ . 1 .]" 1
206 1 14 PRO HA 1 14 PRO QG 3.500 . 4.500 2.920 2.830 3.018 . 0 0 "[ . 1 .]" 1
207 1 14 PRO HA 1 15 ALA H 2.500 . 3.500 2.188 2.160 2.213 . 0 0 "[ . 1 .]" 1
208 1 14 PRO HA 1 15 ALA MB 3.500 . 4.500 3.934 3.888 3.997 . 0 0 "[ . 1 .]" 1
209 1 14 PRO HB2 1 14 PRO HD2 3.500 . 4.500 3.103 2.770 3.373 . 0 0 "[ . 1 .]" 1
210 1 14 PRO HB2 1 15 ALA H 5.000 . 6.000 3.873 3.691 4.128 . 0 0 "[ . 1 .]" 1
211 1 14 PRO HB3 1 14 PRO HD2 3.500 . 4.500 3.969 3.803 4.082 . 0 0 "[ . 1 .]" 1
212 1 14 PRO HB3 1 15 ALA H 3.500 . 4.500 3.465 3.333 3.799 . 0 0 "[ . 1 .]" 1
213 1 14 PRO HD2 1 14 PRO QG 2.500 . 3.500 2.233 2.197 2.283 . 0 0 "[ . 1 .]" 1
214 1 14 PRO QG 1 15 ALA H 5.000 . 6.000 4.681 4.612 4.832 . 0 0 "[ . 1 .]" 1
215 1 15 ALA H 1 15 ALA MB 2.500 . 3.500 2.211 2.089 2.309 . 0 0 "[ . 1 .]" 1
216 1 15 ALA H 1 16 LEU H 3.500 . 4.500 4.574 4.553 4.609 0.109 8 0 "[ . 1 .]" 1
217 1 15 ALA HA 1 16 LEU H 2.500 . 3.500 2.327 2.278 2.399 . 0 0 "[ . 1 .]" 1
218 1 15 ALA HA 1 16 LEU HB2 5.000 . 6.000 5.684 5.663 5.711 . 0 0 "[ . 1 .]" 1
219 1 15 ALA HA 1 16 LEU HB3 5.000 . 6.000 4.537 4.485 4.611 . 0 0 "[ . 1 .]" 1
220 1 15 ALA HA 1 16 LEU HG 5.000 . 6.000 4.492 4.380 4.568 . 0 0 "[ . 1 .]" 1
221 1 15 ALA MB 1 16 LEU H 3.500 . 4.500 2.617 2.474 2.804 . 0 0 "[ . 1 .]" 1
222 1 15 ALA MB 1 17 ILE H 3.500 . 4.500 2.783 2.414 3.124 . 0 0 "[ . 1 .]" 1
223 1 16 LEU H 1 16 LEU HB2 3.500 . 4.500 3.674 3.629 3.719 . 0 0 "[ . 1 .]" 1
224 1 16 LEU H 1 16 LEU HB3 3.500 . 4.500 3.042 2.987 3.153 . 0 0 "[ . 1 .]" 1
225 1 16 LEU H 1 16 LEU HG 3.500 . 4.500 2.270 2.165 2.356 . 0 0 "[ . 1 .]" 1
226 1 16 LEU H 1 17 ILE H 2.500 . 3.500 3.111 2.709 3.398 . 0 0 "[ . 1 .]" 1
227 1 16 LEU HA 1 16 LEU MD1 3.500 . 4.500 4.094 4.063 4.104 . 0 0 "[ . 1 .]" 1
228 1 16 LEU HA 1 16 LEU MD2 2.500 . 3.500 3.529 3.505 3.550 0.050 10 0 "[ . 1 .]" 1
229 1 16 LEU HB3 1 16 LEU MD1 2.500 . 3.500 2.675 2.650 2.706 . 0 0 "[ . 1 .]" 1
230 1 16 LEU MD1 1 21 PRO HA 5.000 . 6.000 5.883 5.382 6.078 0.078 1 0 "[ . 1 .]" 1
231 1 17 ILE H 1 17 ILE HB 2.500 . 3.500 3.043 2.363 3.625 0.125 13 0 "[ . 1 .]" 1
232 1 17 ILE H 1 17 ILE HG12 3.500 . 4.500 2.790 1.809 3.891 . 0 0 "[ . 1 .]" 1
233 1 17 ILE H 1 17 ILE HG13 3.500 . 4.500 2.647 2.359 2.984 . 0 0 "[ . 1 .]" 1
234 1 17 ILE H 1 17 ILE MG 3.500 . 4.500 3.064 2.348 3.752 . 0 0 "[ . 1 .]" 1
235 1 17 ILE HA 1 17 ILE MG 3.500 . 4.500 2.330 2.231 2.395 . 0 0 "[ . 1 .]" 1
236 1 18 VAL HA 1 18 VAL MG1 3.500 . 4.500 2.360 2.234 3.189 . 0 0 "[ . 1 .]" 1
237 1 18 VAL HA 1 18 VAL MG2 3.500 . 4.500 2.823 2.300 3.194 . 0 0 "[ . 1 .]" 1
238 1 18 VAL HA 1 19 ILE H 3.500 . 4.500 2.859 2.206 3.558 . 0 0 "[ . 1 .]" 1
239 1 18 VAL HB 1 19 ILE H 3.500 . 4.500 2.356 1.764 4.471 0.036 8 0 "[ . 1 .]" 1
240 1 18 VAL HB 1 20 TYR QE 3.500 . 4.500 3.945 2.814 4.531 0.031 6 0 "[ . 1 .]" 1
241 1 18 VAL MG1 1 20 TYR QD 5.000 . 6.000 4.388 2.995 5.681 . 0 0 "[ . 1 .]" 1
242 1 18 VAL MG1 1 20 TYR QE 5.000 . 6.000 4.018 2.499 5.363 . 0 0 "[ . 1 .]" 1
243 1 18 VAL MG2 1 20 TYR QD 5.000 . 6.000 3.976 2.506 5.594 . 0 0 "[ . 1 .]" 1
244 1 18 VAL MG2 1 20 TYR QE 5.000 . 6.000 4.183 2.598 5.457 . 0 0 "[ . 1 .]" 1
245 1 19 ILE H 1 19 ILE HG13 3.500 . 4.500 3.621 2.459 4.519 0.019 7 0 "[ . 1 .]" 1
246 1 20 TYR HA 1 21 PRO HB2 5.000 . 6.000 5.275 4.743 6.024 0.024 4 0 "[ . 1 .]" 1
247 1 20 TYR HA 1 21 PRO HD2 3.500 . 4.500 2.517 2.264 4.046 . 0 0 "[ . 1 .]" 1
248 1 20 TYR HA 1 21 PRO HD3 3.500 . 4.500 2.508 2.297 3.779 . 0 0 "[ . 1 .]" 1
249 1 20 TYR QD 1 21 PRO HB2 5.000 . 6.000 5.485 4.627 6.319 0.319 6 0 "[ . 1 .]" 1
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